1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C12H11F2N3O2 — CID 114979951

IUPAC1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H11F2N3O2/c1-17-11(15-7-16-17)6-10(18)8-3-2-4-9(5-8)19-12(13)14/h2-5,7,12H,6H2,1H3
InChIKeyLLZXXVZBIQZRGJ-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.84
Rot. Bonds5

About 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114979951) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114979951
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H11F2N3O2/c1-17-11(15-7-16-17)6-10(18)8-3-2-4-9(5-8)19-12(13)14/h2-5,7,12H,6H2,1H3
InChIKeyLLZXXVZBIQZRGJ-UHFFFAOYSA-N
XLogP1.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-2-(1-ethylimidazol-2-yl)ethanone
CID 115783554
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 114979204
1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979939
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116581918
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(difluoromethoxy)benzamide
CID 19296446
3-(3-chlorophenoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
CID 105107078
2-(3-bromo-4-fluorophenyl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 115736473
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 114979332
3-[3-(difluoromethoxy)phenyl]but-2-en-1-amine
CID 76996884

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 114979951) is 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is LLZXXVZBIQZRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-17-11(15-7-16-17)6-10(18)8-3-2-4-9(5-8)19-12(13)14/h2-5,7,12H,6H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 267.24 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114979951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).